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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C6H12 ((1r,3r)-1,3-dimethylcyclobutane)
1A' CS
1910171554
InChI=1S/C6H12/c1-5-3-6(2)4-5/h5-6H,3-4H2,1-2H3/t5-,6- INChIKey=WKHRDGKOKYBNDZ-IZLXSQMJSA-N
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2507 |
0.0812 |
1.0871 |
|
-0.0005 |
1.0871 |
0.2635 |
| C2 |
0.2507 |
0.0812 |
-1.0871 |
|
-0.0005 |
-1.0871 |
0.2635 |
| C3 |
-0.6601 |
0.7266 |
0.0000 |
|
0.8955 |
0.0000 |
-0.4024 |
| C4 |
0.8457 |
-0.8676 |
0.0000 |
|
-1.0871 |
0.0000 |
0.5351 |
| C5 |
-0.8422 |
2.2408 |
0.0000 |
|
2.3915 |
0.0000 |
-0.1061 |
| C6 |
0.2507 |
-2.2769 |
0.0000 |
|
-2.2424 |
0.0000 |
-0.4675 |
| H7 |
1.0027 |
0.8021 |
1.4668 |
|
0.4518 |
1.4668 |
1.2019 |
| H8 |
-0.2471 |
-0.3965 |
1.9553 |
|
-0.3003 |
1.9553 |
-0.3578 |
| H9 |
1.0027 |
0.8021 |
-1.4668 |
|
0.4518 |
-1.4668 |
1.2019 |
| H10 |
-0.2471 |
-0.3965 |
-1.9553 |
|
-0.3003 |
-1.9553 |
-0.3578 |
| H11 |
-1.6557 |
0.2368 |
0.0000 |
|
0.7384 |
0.0000 |
-1.5008 |
| H12 |
1.9523 |
-0.9371 |
0.0000 |
|
-1.4961 |
0.0000 |
1.5656 |
| H13 |
0.1401 |
2.7577 |
0.0000 |
|
2.5784 |
0.0000 |
0.9880 |
| H14 |
-0.8588 |
-2.2485 |
0.0000 |
|
-1.8716 |
0.0000 |
-1.5135 |
| H15 |
-1.4023 |
2.5798 |
-0.8957 |
|
2.8875 |
-0.8957 |
-0.5336 |
| H16 |
-1.4023 |
2.5798 |
0.8957 |
|
2.8875 |
0.8957 |
-0.5336 |
| H17 |
0.5718 |
-2.8456 |
-0.8966 |
|
-2.8827 |
-0.8966 |
-0.3384 |
| H18 |
0.5718 |
-2.8456 |
0.8966 |
|
-2.8827 |
0.8966 |
-0.3384 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.1742 |
1.5582 |
1.5608 |
2.6534 |
2.5965 |
1.1088 |
1.1089 |
2.7582 |
3.1196 |
2.2001 |
2.2614 |
2.8910 |
2.8000 |
3.5927 |
3.0021 |
3.5502 |
2.9505 |
| C2 |
2.1742 |
|
1.5582 |
1.5608 |
2.6534 |
2.5965 |
2.7582 |
3.1196 |
1.1088 |
1.1089 |
2.2001 |
2.2614 |
2.8910 |
2.8000 |
3.0021 |
3.5927 |
2.9505 |
3.5502 |
| C3 |
1.5582 |
1.5582 |
| 2.1930 |
1.5251 |
3.1385 |
2.2186 |
2.2924 |
2.2186 |
2.2924 |
1.1096 |
3.0971 |
2.1830 |
2.9818 |
2.1881 |
2.1881 |
3.8836 |
3.8836 |
| C4 |
1.5608 |
1.5608 |
2.1930 |
| 3.5372 |
1.5297 |
2.2281 |
2.2890 |
2.2281 |
2.2890 |
2.7344 |
1.1087 |
3.6933 |
2.1937 |
4.2120 |
4.2120 |
2.1889 |
2.1889 |
| C5 |
2.6534 |
2.6534 |
1.5251 |
3.5372 |
| 4.6480 |
2.7614 |
3.3366 |
2.7614 |
3.3366 |
2.1628 |
4.2318 |
1.1099 |
4.4894 |
1.1095 |
1.1095 |
5.3549 |
5.3549 |
| C6 |
2.5965 |
2.5965 |
3.1385 |
1.5297 |
4.6480 |
| 3.4924 |
2.7581 |
3.4924 |
2.7581 |
3.1548 |
2.1658 |
5.0357 |
1.1098 |
5.2079 |
5.2079 |
1.1093 |
1.1093 |
| H7 |
1.1088 |
2.7582 |
2.2186 |
2.2281 |
2.7614 |
3.4924 |
| 1.7992 |
2.9336 |
3.8353 |
3.0884 |
2.4653 |
2.5923 |
3.8630 |
3.8113 |
3.0448 |
4.3677 |
3.7171 |
| H8 |
1.1089 |
3.1196 |
2.2924 |
2.2890 |
3.3366 |
2.7581 |
1.7992 |
| 3.8353 |
3.9106 |
2.4917 |
2.9921 |
3.7312 |
2.7618 |
4.2804 |
3.3639 |
3.8474 |
2.7911 |
| H9 |
2.7582 |
1.1088 |
2.2186 |
2.2281 |
2.7614 |
3.4924 |
2.9336 |
3.8353 |
| 1.7992 |
3.0884 |
2.4653 |
2.5923 |
3.8630 |
3.0448 |
3.8113 |
3.7171 |
4.3677 |
| H10 |
3.1196 |
1.1089 |
2.2924 |
2.2890 |
3.3366 |
2.7581 |
3.8353 |
3.9106 |
1.7992 |
| 2.4917 |
2.9921 |
3.7312 |
2.7618 |
3.3639 |
4.2804 |
2.7911 |
3.8474 |
| H11 |
2.2001 |
2.2001 |
1.1096 |
2.7344 |
2.1628 |
3.1548 |
3.0884 |
2.4917 |
3.0884 |
2.4917 |
| 3.7941 |
3.0951 |
2.6100 |
2.5212 |
2.5212 |
3.9073 |
3.9073 |
| H12 |
2.2614 |
2.2614 |
3.0971 |
1.1087 |
4.2318 |
2.1658 |
2.4653 |
2.9921 |
2.4653 |
2.9921 |
3.7941 |
| 4.1152 |
3.1019 |
4.9421 |
4.9421 |
2.5203 |
2.5203 |
| H13 |
2.8910 |
2.8910 |
2.1830 |
3.6933 |
1.1099 |
5.0357 |
2.5923 |
3.7312 |
2.5923 |
3.7312 |
3.0951 |
4.1152 |
| 5.1049 |
1.7925 |
1.7925 |
5.6910 |
5.6910 |
| H14 |
2.8000 |
2.8000 |
2.9818 |
2.1937 |
4.4894 |
1.1098 |
3.8630 |
2.7618 |
3.8630 |
2.7618 |
2.6100 |
3.1019 |
5.1049 |
| 4.9408 |
4.9408 |
1.7908 |
1.7908 |
| H15 |
3.5927 |
3.0021 |
2.1881 |
4.2120 |
1.1095 |
5.2079 |
3.8113 |
4.2804 |
3.0448 |
3.3639 |
2.5212 |
4.9421 |
1.7925 |
4.9408 |
| 1.7915 |
5.7735 |
6.0453 |
| H16 |
3.0021 |
3.5927 |
2.1881 |
4.2120 |
1.1095 |
5.2079 |
3.0448 |
3.3639 |
3.8113 |
4.2804 |
2.5212 |
4.9421 |
1.7925 |
4.9408 |
1.7915 |
| 6.0453 |
5.7735 |
| H17 |
3.5502 |
2.9505 |
3.8836 |
2.1889 |
5.3549 |
1.1093 |
4.3677 |
3.8474 |
3.7171 |
2.7911 |
3.9073 |
2.5203 |
5.6910 |
1.7908 |
5.7735 |
6.0453 |
| 1.7932 |
| H18 |
2.9505 |
3.5502 |
3.8836 |
2.1889 |
5.3549 |
1.1093 |
3.7171 |
2.7911 |
4.3677 |
3.8474 |
3.9073 |
2.5203 |
5.6910 |
1.7908 |
6.0453 |
5.7735 |
1.7932 |
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Maximum atom distance is 6.0453Å
between atoms H15 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
88.480 |
|
C1 |
C3 |
C5 |
118.755 |
|
C1 |
C4 |
C2 |
88.294 |
|
C1 |
C4 |
C6 |
114.314 |
|
C2 |
C3 |
C5 |
118.755 |
|
C2 |
C4 |
C6 |
114.314 |
|
C3 |
C1 |
C4 |
89.354 |
|
C3 |
C2 |
C4 |
89.354 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.976 |
|
C1 |
C4 |
H12 |
114.742 |
|
C2 |
C3 |
H11 |
109.976 |
|
C2 |
C4 |
H12 |
114.742 |
|
C3 |
C1 |
H7 |
111.470 |
|
C3 |
C1 |
H8 |
117.534 |
|
C3 |
C2 |
H9 |
111.470 |
|
C3 |
C2 |
H10 |
117.534 |
|
C3 |
C5 |
H13 |
110.895 |
|
C3 |
C5 |
H15 |
111.325 |
|
C3 |
C5 |
H16 |
111.325 |
|
C4 |
C1 |
H7 |
112.037 |
|
C4 |
C1 |
H8 |
117.041 |
|
C4 |
C2 |
H9 |
112.037 |
|
C4 |
C2 |
H10 |
117.041 |
|
C4 |
C6 |
H14 |
111.428 |
|
C4 |
C6 |
H17 |
111.083 |
|
C4 |
C6 |
H18 |
111.083 |
|
C5 |
C3 |
H11 |
109.338 |
|
C6 |
C4 |
H12 |
109.302 |
|
H7 |
C1 |
H8 |
108.443 |
|
H9 |
C2 |
H10 |
108.443 |
|
H13 |
C5 |
H15 |
107.727 |
|
H13 |
C5 |
H16 |
107.727 |
|
H14 |
C6 |
H17 |
107.609 |
|
H14 |
C6 |
H18 |
107.609 |
|
H15 |
C5 |
H16 |
107.670 |
|
H17 |
C6 |
H18 |
107.853 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.